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https://github.com/pfloos/quack
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92 lines
2.0 KiB
Fortran
92 lines
2.0 KiB
Fortran
subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig,Z)
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! Compute diagonal of the correlation part of the self-energy and the renormalization factor
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS)
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double precision,intent(in) :: rhoR(nBas,nBas,nS)
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! Local variables
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integer :: i,a,p,m
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double precision :: num,eps
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! Output variables
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double precision,intent(out) :: Sig(nBas)
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double precision,intent(out) :: Z(nBas)
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double precision,intent(out) :: EcGM
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! Initialize
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Sig(:) = 0d0
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Z(:) = 0d0
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!-----------------------------
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! GW self-energy
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!-----------------------------
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! Occupied part of the correlation self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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num = rhoL(i,p,m)*rhoR(i,p,m)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do m=1,nS
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eps = e(p) - e(a) - Om(m)
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num = rhoL(p,a,m)*rhoR(p,a,m)
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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! GM correlation energy
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EcGM = 0d0
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! do i=nC+1,nO
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! do a=nO+1,nBas-nR
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! do m=1,nS
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! eps = e(a) - e(i) + Om(m)
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! num = rhoL(i,a,m)*rhoR(i,a,m)
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! EcGM = EcGM - num*eps/(eps**2 + eta**2)
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! end do
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! end do
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! end do
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! Compute renormalization factor from derivative
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine
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